NDLI: Probing the role of encapsulated alkaline earth metal atoms in endohedral metallofullerenes $M@C_{76}$ (M = Ca, Sr, and Ba) by first-principles calculations

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Li, Sheng-tao Xu, Qian Zhao, Xiang Yang, Tao Wang, Wei-wei Zheng, Hong
Description	Author Affiliation: Yang T ( Institute for Chemical Physics and Department of Chemistry, State Key Laboratory of Electrical Insulation and Power Equipment, Xi'an Jiaotong University, Xi'an 710049, China.)
Abstract	By means of density functional theory and statistical mechanics, we investigate the geometric and electronic structures, thermodynamic stability and infrared ( IR ) vibrational frequencies of alkaline earth metal endohedral fullerenes , $M@C_{76}$ (M = Ca, Sr, and Ba). The results reveal that $M@C_{1}(17459)-C_{76}$ possesses the lowest energy followed by $M@C_{2v}(19138)-C_{76}$ with a very small energy difference. Both the structures have a pair of adjacent pentagons and are related by a single Stone–Wales transformation. Equilibrium statistical thermodynamic analyses based on Gibbs energy treatments suggest that $M@C_{1}(17459)-C_{76}$ has a prominent thermodynamic stability at higher temperatures, in contrast with $M@C_{2v}(19138)-C_{76}$ whose thermodynamic stability is affected by the encapsulated metal atom. The encapsulated metallic atoms as well as cage structures significantly influence the electronic properties of endohedral fullerenes such as electron affinities and ionization potentials. On the other hand, the singlet–triplet splitting energy ΔE(S–T) depends on the cage structures. In addition, IR spectra and chemical shifts of these compounds have been computed to assist further experimental characterization.
ISSN	14779226
Issue Number	17
Journal	Dalton Trans.
Volume Number	41
e-ISSN	13645447
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2012-05-07
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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